GeCl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Germanium Dichloride
	Calculation of the chlorine nqcc's in germanium dichloride was made on the equilibrium molecular structure of Tsuchiya et al. [1].  The results are shown in Tables 1 - 3.  Structure parameters are given in Table 4.
	In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
	Table 1. Chlorine nqcc's in Ge35Cl2 (MHz).  Calculation was made on the equilibrium molecular structure of Tsuchiya et al. [1].     Calc. Expt.     35Cl Xaa - 7.47 Xbb   4.41 Xcc   3.06 Xab ± 25.38   RSD 0.49 (1.1 %)   Xxx 24.53 Xyy   3.06 Xzz - 27.60 ETA - 0.778 Øz,a 38.42 Øa,CCl 40.06 Øz,CCl   1.64
	The angle between the two z-axes is 3.28o larger than the ClGeCl angle.  This is typical of  the XCl2 dichloride moiety.
	Table 2. Chlorine nqcc's in Ge35Cl37Cl (MHz).  Calculation was made on the equilibrium molecular structure of Tsuchiya et al. [1].     Calc. Expt.     35Cl Xaa - 6.54 Xbb   3.48 Xcc   3.06 |Xab| 25.58   RSD 0.49 (1.1 %)     37Cl Xaa - 6.61 Xbb   4.20 Xcc   2.41 |Xab| 19.82   RSD 0.44 (1.1 %)
	Table 3. Chlorine nqcc's in Ge37Cl2 (MHz).  Calculation was made on the equilibrium molecular structure of Tsuchiya et al. [1].     Calc. Expt.     37Cl Xaa - 5.88 Xbb   3.47 Xcc   2.41 Xab ± 20.00   RSD 0.44 (1.1 %)   Xxx 19.34 Xyy   2.41 Xzz - 21.75 ETA - 0.778 Øz,a 38.42 Øa,CCl 40.06 Øz,CCl   1.64
	Table 4.  GeCl2 Molecular structure parameters re [1] (Å and degrees). GeCl 2.169452(15) ClGeCl 99.8825(15)
	[1] M.J.Tsuchiya, H.Honjou, K.Tanaka, T.Tanaka, J.Mol.Struct. 352-353,407(1995).
	OCl2		OCCl2		SCCl2		SCl2
	CCl2		SiCl2		CH2Cl2		CH2CCl2
	Table of Contents
	Molecules/Chlorine
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						Last Modified 3 April 2006